CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3D	¹A_1G

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-685.385868
Energy at 298.15K	-685.401836
HF Energy	-683.373913
Nuclear repulsion energy	827.097033

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3865	3697	0.00
2	A_1g	3028	2896	0.00
3	A_1g	1474	1410	0.00
4	A_1g	1373	1314	0.00
5	A_1g	1238	1184	0.00
6	A_1g	1035	990	0.00
7	A_1g	456	436	0.00
8	A_1g	124	119	0.00
9	A_1u	1373	1313	0.00
10	A_1u	1090	1043	0.00
11	A_1u	333	319	0.00
12	A_1u	125	119	0.00
13	A_2g	1182	1131	0.00
14	A_2g	653	625	0.00
15	A_2g	172	165	0.00
16	A_2u	3863	3696	108.72
17	A_2u	3054	2922	186.76
18	A_2u	1471	1407	30.15
19	A_2u	1315	1258	0.75
20	A_2u	1174	1123	30.93
21	A_2u	586	561	0.30
22	A_2u	238	228	23.97
23	E_g	3863	3696	0.00
23	E_g	3863	3696	0.00
24	E_g	3031	2900	0.00
24	E_g	3031	2900	0.00
25	E_g	1457	1394	0.00
25	E_g	1457	1394	0.00
26	E_g	1425	1363	0.00
26	E_g	1425	1363	0.00
27	E_g	1232	1179	0.00
27	E_g	1232	1179	0.00
28	E_g	1194	1143	0.00
28	E_g	1194	1143	0.00
29	E_g	1057	1011	0.00
29	E_g	1057	1011	0.00
30	E_g	419	401	0.00
30	E_g	419	401	0.00
31	E_g	388	371	0.00
31	E_g	388	371	0.00
32	E_g	305	292	0.00
32	E_g	305	292	0.00
33	E_g	142	136	0.00
33	E_g	142	136	0.00
34	E_u	3863	3696	19.99
34	E_u	3863	3696	19.99
35	E_u	3020	2889	0.85
35	E_u	3020	2889	0.85
36	E_u	1458	1395	158.90
36	E_u	1458	1395	158.87
37	E_u	1393	1333	34.33
37	E_u	1393	1333	34.27
38	E_u	1230	1177	134.18
38	E_u	1230	1177	134.16
39	E_u	1185	1134	12.07
39	E_u	1185	1134	12.02
40	E_u	1022	978	229.62
40	E_u	1022	978	229.59
41	E_u	641	614	6.35
41	E_u	641	614	6.33
42	E_u	324	310	112.10
42	E_u	324	310	112.00
43	E_u	216	206	239.20
43	E_u	216	206	239.09
44	E_u	76	72	5.72
44	E_u	76	72	5.78

Unscaled Zero Point Vibrational Energy (zpe) 43552.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 41666.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at CCD/cc-pVDZ

A	B	C
0.03269	0.03269	0.01711

See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.266	0.731	0.241
C2	0.000	-1.462	0.241
C3	1.266	0.731	0.241
C4	0.000	1.462	-0.241
C5	-1.266	-0.731	-0.241
C6	1.266	-0.731	-0.241
O7	-2.450	1.415	-0.099
O8	0.000	-2.830	-0.099
O9	2.450	1.415	-0.099
O10	0.000	2.830	0.099
O11	-2.450	-1.415	0.099
O12	2.450	-1.415	0.099
H13	-1.258	0.726	1.353
H14	0.000	-1.452	1.353
H15	1.258	0.726	1.353
H16	0.000	1.452	-1.353
H17	-1.258	-0.726	-1.353
H18	1.258	-0.726	-1.353
H19	-2.498	1.442	-1.064
H20	0.000	-2.885	-1.064
H21	2.498	1.442	-1.064
H22	0.000	2.885	1.064
H23	-2.498	-1.442	1.064
H24	2.498	-1.442	1.064

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	O8	O9	O10	O11	O12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24
C1		2.5326	2.5326	1.5398	1.5398	2.9640	1.4091	3.7945	3.7945	2.4550	2.4550	4.2941	1.1113	2.7580	2.7580	2.1597	2.1597	3.3220	1.9305	4.0475	4.0475	2.6303	2.6303	4.4242
C2	2.5326		2.5326	2.9640	1.5398	1.5398	3.7945	1.4091	3.7945	4.2941	2.4550	2.4550	2.7580	1.1113	2.7580	3.3220	2.1597	2.1597	4.0475	1.9305	4.0475	4.4242	2.6303	2.6303
C3	2.5326	2.5326		1.5398	2.9640	1.5398	3.7945	3.7945	1.4091	2.4550	4.2941	2.4550	2.7580	2.7580	1.1113	2.1597	3.3220	2.1597	4.0475	4.0475	1.9305	2.6303	4.4242	2.6303
C4	1.5398	2.9640	1.5398		2.5326	2.5326	2.4550	4.2941	2.4550	1.4091	3.7945	3.7945	2.1597	3.3220	2.1597	1.1113	2.7580	2.7580	2.6303	4.4242	2.6303	1.9305	4.0475	4.0475
C5	1.5398	1.5398	2.9640	2.5326		2.5326	2.4550	2.4550	4.2941	3.7945	1.4091	3.7945	2.1597	2.1597	3.3220	2.7580	1.1113	2.7580	2.6303	2.6303	4.4242	4.0475	1.9305	4.0475
C6	2.9640	1.5398	1.5398	2.5326	2.5326		4.2941	2.4550	2.4550	3.7945	3.7945	1.4091	3.3220	2.1597	2.1597	2.7580	2.7580	1.1113	4.4242	2.6303	2.6303	4.0475	4.0475	1.9305
O7	1.4091	3.7945	3.7945	2.4550	2.4550	4.2941		4.9009	4.9009	2.8365	2.8365	5.6626	2.0011	4.0415	4.0415	2.7526	2.7526	4.4616	0.9658	5.0420	5.0420	3.0852	3.0852	5.8316
O8	3.7945	1.4091	3.7945	4.2941	2.4550	2.4550	4.9009		4.9009	5.6626	2.8365	2.8365	4.0415	2.0011	4.0415	4.4616	2.7526	2.7526	5.0420	0.9658	5.0420	5.8316	3.0852	3.0852
O9	3.7945	3.7945	1.4091	2.4550	4.2941	2.4550	4.9009	4.9009		2.8365	5.6626	2.8365	4.0415	4.0415	2.0011	2.7526	4.4616	2.7526	5.0420	5.0420	0.9658	3.0852	5.8316	3.0852
O10	2.4550	4.2941	2.4550	1.4091	3.7945	3.7945	2.8365	5.6626	2.8365		4.9009	4.9009	2.7526	4.4616	2.7526	2.0011	4.0415	4.0415	3.0852	5.8316	3.0852	0.9658	5.0420	5.0420
O11	2.4550	2.4550	4.2941	3.7945	1.4091	3.7945	2.8365	2.8365	5.6626	4.9009		4.9009	2.7526	2.7526	4.4616	4.0415	2.0011	4.0415	3.0852	3.0852	5.8316	5.0420	0.9658	5.0420
O12	4.2941	2.4550	2.4550	3.7945	3.7945	1.4091	5.6626	2.8365	2.8365	4.9009	4.9009		4.4616	2.7526	2.7526	4.0415	4.0415	2.0011	5.8316	3.0852	3.0852	5.0420	5.0420	0.9658
H13	1.1113	2.7580	2.7580	2.1597	2.1597	3.3220	2.0011	4.0415	4.0415	2.7526	2.7526	4.4616		2.5157	2.5157	3.0704	3.0704	3.9694	2.8089	4.5233	4.5233	2.5151	2.5151	4.3470
H14	2.7580	1.1113	2.7580	3.3220	2.1597	2.1597	4.0415	2.0011	4.0415	4.4616	2.7526	2.7526	2.5157		2.5157	3.9694	3.0704	3.0704	4.5233	2.8089	4.5233	4.3470	2.5151	2.5151
H15	2.7580	2.7580	1.1113	2.1597	3.3220	2.1597	4.0415	4.0415	2.0011	2.7526	4.4616	2.7526	2.5157	2.5157		3.0704	3.9694	3.0704	4.5233	4.5233	2.8089	2.5151	4.3470	2.5151
H16	2.1597	3.3220	2.1597	1.1113	2.7580	2.7580	2.7526	4.4616	2.7526	2.0011	4.0415	4.0415	3.0704	3.9694	3.0704		2.5157	2.5157	2.5151	4.3470	2.5151	2.8089	4.5233	4.5233
H17	2.1597	2.1597	3.3220	2.7580	1.1113	2.7580	2.7526	2.7526	4.4616	4.0415	2.0011	4.0415	3.0704	3.0704	3.9694	2.5157		2.5157	2.5151	2.5151	4.3470	4.5233	2.8089	4.5233
H18	3.3220	2.1597	2.1597	2.7580	2.7580	1.1113	4.4616	2.7526	2.7526	4.0415	4.0415	2.0011	3.9694	3.0704	3.0704	2.5157	2.5157		4.3470	2.5151	2.5151	4.5233	4.5233	2.8089
H19	1.9305	4.0475	4.0475	2.6303	2.6303	4.4242	0.9658	5.0420	5.0420	3.0852	3.0852	5.8316	2.8089	4.5233	4.5233	2.5151	2.5151	4.3470		4.9968	4.9968	3.5844	3.5844	6.1495
H20	4.0475	1.9305	4.0475	4.4242	2.6303	2.6303	5.0420	0.9658	5.0420	5.8316	3.0852	3.0852	4.5233	2.8089	4.5233	4.3470	2.5151	2.5151	4.9968		4.9968	6.1495	3.5844	3.5844
H21	4.0475	4.0475	1.9305	2.6303	4.4242	2.6303	5.0420	5.0420	0.9658	3.0852	5.8316	3.0852	4.5233	4.5233	2.8089	2.5151	4.3470	2.5151	4.9968	4.9968		3.5844	6.1495	3.5844
H22	2.6303	4.4242	2.6303	1.9305	4.0475	4.0475	3.0852	5.8316	3.0852	0.9658	5.0420	5.0420	2.5151	4.3470	2.5151	2.8089	4.5233	4.5233	3.5844	6.1495	3.5844		4.9968	4.9968
H23	2.6303	2.6303	4.4242	4.0475	1.9305	4.0475	3.0852	3.0852	5.8316	5.0420	0.9658	5.0420	2.5151	2.5151	4.3470	4.5233	2.8089	4.5233	3.5844	3.5844	6.1495	4.9968		4.9968
H24	4.4242	2.6303	2.6303	4.0475	4.0475	1.9305	5.8316	3.0852	3.0852	5.0420	5.0420	0.9658	4.3470	2.5151	2.5151	4.5233	4.5233	2.8089	6.1495	3.5844	3.5844	4.9968	4.9968

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.649	C1	C4	O10	112.640
C1	C4	H16	108.014	C1	C5	C2	110.649
C1	C5	O11	112.640	C1	C5	H17	108.014
C1	O7	H19	107.277	C2	C5	O11	112.640
C2	C5	H17	108.014	C2	C6	C3	110.649
C2	C6	O12	112.640	C2	C6	H18	108.014
C2	O8	H20	107.277	C3	C4	O10	112.640
C3	C4	H16	108.014	C3	C6	O12	112.640
C3	C6	H18	108.014	C3	O9	H21	107.277
C4	C1	C5	110.649	C4	C1	O7	112.640
C4	C1	H13	108.014	C4	C3	C6	110.649
C4	C3	O9	112.640	C4	C3	H15	108.014
C4	O10	H22	107.277	C5	C1	O7	112.640
C5	C1	H13	108.014	C5	C2	C6	110.649
C5	C2	O8	112.640	C5	C2	H14	108.014
C5	O11	H23	107.277	C6	C2	O8	112.640
C6	C2	H14	108.014	C6	C3	O9	112.640
C6	C3	H15	108.014	C6	O12	H24	107.277
O7	C1	H13	104.493	O8	C2	H14	104.493
O9	C3	H15	104.493	O10	C4	H16	104.493
O11	C5	H17	104.493	O12	C6	H18	104.493

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: CCD/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12O6 (Inositol)

using model chemistry: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)